ipconazole_RSR_CONF59_gas

Title:	ipconazole_RSR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436578
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RSR_CONF59_gas
Cl	5.462827	0.864488	-0.202545
O	-1.135954	0.257075	1.230380
N	-0.165566	-2.080261	-0.079128
N	-0.980304	-3.084621	-0.415178
N	0.294272	-3.668819	1.333838
C	-1.328155	0.110153	-0.156795
C	-2.749351	-0.428197	-0.555187
C	-1.247702	1.522867	-0.781110
C	-3.446644	0.743436	-1.275808
C	-2.698651	1.989378	-0.830573
C	-3.582854	-1.044432	0.585337
C	-0.218692	-0.792594	-0.727789
C	-0.322509	2.527442	-0.088544
C	-4.217061	-0.038217	1.544928
C	-4.659742	-1.952063	-0.004828
C	1.131473	2.147911	-0.096162
C	0.586058	-2.445155	0.969076
C	1.764720	1.670636	1.047218
C	1.877227	2.232100	-1.268855
C	3.094517	1.278277	1.023898
C	3.205378	1.839975	-1.313119
C	-0.668331	-4.014876	0.456215
C	3.807588	1.359184	-0.161338
H	-2.602518	-1.240541	-1.270088
H	-0.906015	1.401307	-1.818249
H	-4.517962	0.793001	-1.077006
H	-3.344863	0.627900	-2.357813
H	-2.839208	2.838735	-1.501589
H	-3.023260	2.306203	0.164708
H	-2.930461	-1.710496	1.165415
H	0.756523	-0.326078	-0.593424
H	-0.365268	-0.955394	-1.795424
H	-0.661416	2.689606	0.935087
H	-0.442188	3.485594	-0.603033
H	-1.408382	-0.548065	1.679237
H	-3.493469	0.645250	1.984818
H	-4.980069	0.562121	1.046447
H	-4.715743	-0.562262	2.361626
H	-5.347378	-1.394495	-0.644650
H	-5.254802	-2.417500	0.782211
H	-4.215524	-2.748380	-0.602738
H	1.329039	-1.798008	1.410274
H	1.206391	1.593481	1.970781
H	1.413743	2.611527	-2.172477
H	3.574196	0.914200	1.922298
H	3.769237	1.911558	-2.233056
H	-1.148927	-4.980790	0.452328

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.728074
O2	C6	1.408113
O2	H35	0.961218
N3	N4	1.336214
N3	C12	1.442799
N3	C17	1.340454
N4	C22	1.312260
N5	C22	1.347806
N5	C17	1.309788
C6	C8	1.546610
C6	C7	1.571094
C6	C12	1.540096
C7	H24	1.092038
C7	C11	1.541190
C7	C9	1.542153
C8	C10	1.524904
C8	H25	1.098719
C8	C13	1.531274
C9	H27	1.092906
C9	H26	1.090734
C9	C10	1.519901
C10	H28	1.091525
C10	H29	1.093770
C11	C14	1.528235
C11	H30	1.098066
C11	C15	1.527016
C12	H32	1.089877
C12	H31	1.089374
C13	H34	1.094110
C13	C16	1.502719
C13	H33	1.090402
C14	H36	1.088217
C14	H37	1.091362
C14	H38	1.091010
C15	H41	1.090388
C15	H39	1.092290
C15	H40	1.090944
C16	C18	1.391442
C16	C19	1.392281
C17	H42	1.079572
C18	H43	1.081967
C18	C20	1.386668
C19	C21	1.385535
C19	H44	1.084119
C20	C23	1.385569
C20	H45	1.081557
C21	C23	1.385791
C21	H46	1.081363
C22	H47	1.078878

Total SCF energy

	Value	Units
Total Energy	-1400.14096846	Eh
Nuclear Repulsion	2174.20873684	Eh
Electronic Energy	-3574.34970530	Eh
One Electron Energy	-6232.36288402	Eh
Two Electron Energy	2658.01317872	Eh
Potential Energy	-2795.40131804	Eh
Kinetic Energy	1395.26034958	Eh
Virial Ratio	2.00349800
Dispersion correction	-0.029005109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.45963	44.54303	-0.91660
y	2.56319	-1.57739	0.98580
z	-0.69465	0.17671	-0.51794
μ [Debye]			3.66604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.14096846	Eh
Final Single Point Energy	-1400.16997357
Nuclear Repulsion	2174.20873684	Eh
Dispersion correction	-0.029005109	Eh

Report data

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